CID 3073771

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidine-4(1h)-thione, 6-phenyl-

Structural Information

Molecular Formula
C13H8N4S2
SMILES
C1=CC=C(C=C1)C2=CSC3=NC4=C(C=NN4)C(=S)N23
InChI
InChI=1S/C13H8N4S2/c18-12-9-6-14-16-11(9)15-13-17(12)10(7-19-13)8-4-2-1-3-5-8/h1-7H,(H,14,16)
InChIKey
GZKLZXUNCZXJCM-UHFFFAOYSA-N
Compound name
12-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.01904 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.02632 157.7
[M+Na]+ 307.00826 174.6
[M-H]- 283.01176 162.6
[M+NH4]+ 302.05286 175.5
[M+K]+ 322.98220 166.6
[M+H-H2O]+ 267.01630 152.6
[M+HCOO]- 329.01724 170.8
[M+CH3COO]- 343.03289 171.1
[M+Na-2H]- 304.99371 160.6
[M]+ 284.01849 163.8
[M]- 284.01959 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.